3-ethoxy-4-[(3-methoxyphenyl)methoxy]benzaldehyde

• ChemBase ID: 26091
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(c(OCc2cc(OC)ccc2)ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCc1cccc(c1)OC
• InChI: InChI=1S/C17H18O4/c1-3-20-17-10-13(11-18)7-8-16(17)21-12-14-5-4-6-15(9-14)19-2/h4-11H,3,12H2,1-2H3
• InChIKey: JKICKVPWBMZZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[(3-methoxyphenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 3-ethoxy-4-[(3-methoxyphenyl)methoxy]benzaldehyde
• Synonyms: 3-Ethoxy-4-[(3-methoxybenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD03422474
• PubChem SID: 160989398
• PubChem CID: 17372844

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2940154
• LogD (pH = 7.4): 3.2940154
• Log P: 3.2940154
• Molar Refractivity: 81.3928 cm^3
• Polarizability: 31.204777 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false